DFT_PLUS_U
Define the parameters for a DFT+U run [Edit on GitHub]
Subsections
Keywords
Keyword descriptions
- SECTION_PARAMETERS
Type: logical
Default: F
Lone keyword: T
Usage: &DFT_PLUS_U ONDescription: Controls the activation of the DFT+U section
- ALPHA
Type: real
Default: 0.00000000E+000 [hartree]
Usage: alpha [eV] 1.4Description: alpha parameter in the theory of Dudarev et al. Ignored unless pwdft is used
- BETA
Type: real
Default: 0.00000000E+000 [hartree]
Usage: beta [eV] 1.4Description: beta parameter in the theory of Dudarev et al. Ignored unless pwdft is used
- EPS_U_RAMPING
Type: real
Default: 1.00000000E-005
Usage: EPS_U_RAMPING 1.0E-6Description: Threshold value (SCF convergence) for incrementing the effective U value when U ramping is active.
- INIT_U_RAMPING_EACH_SCF
Type: logical
Default: F
Lone keyword: T
Usage: INIT_U_RAMPING_EACH_SCF onDescription: Set the initial U ramping value to zero before each wavefunction optimisation. The default is to apply U ramping only for the initial wavefunction optimisation.
- J
Type: real
Default: 0.00000000E+000 [hartree]
Usage: J [eV] 1.4Description: J parameter in the theory of Dudarev et al. Ignored unless pwdft is used
- J0
Type: real
Default: 0.00000000E+000 [hartree]
Usage: J0 [eV] 1.4Description: J0 parameter in the theory of Dudarev et al. Ignored unless pwdft is used
- L
Type: integer
Default: -1
Usage: L 2Description: Angular momentum quantum number of the orbitals to which the correction is applied
- N
Type: integer
Default: -1
Usage: N 2Description: principal quantum number of the orbitals to which the correction is applied. Ignored unless pwdft is used for the calculations
- OCCUPATION
Type: real
Default: 0.00000000E+000
Usage: occupation 6Description: number of electrons in the hubbard shell. Ignored unless pwdft is used
- U
Type: real
Default: 0.00000000E+000 [hartree]
Usage: U [eV] 1.4Description: U parameter in the theory of Dudarev et al. Ignored unless pwdft is used
- U_MINUS_J
Type: real
Default: 0.00000000E+000 [hartree]
Aliases: U_EFF
Usage: U_MINUS_J [eV] 1.4Description: Effective parameter U(eff) = U - J
- U_RAMPING
Type: real
Default: 0.00000000E+000 [hartree]
Usage: U_RAMPING [eV] 0.1Description: Increase the effective U parameter stepwise using the specified increment until the target value given by U_MINUS_J is reached.